Journal
PHYSICAL REVIEW MATERIALS
Volume 2, Issue 5, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.2.053606
Keywords
-
Categories
Ask authors/readers for more resources
We extract a variable X from electron orbitals Psi(nk) and energies E-nk in the parent high-symmetry structure of a wide range of complex oxides: perovskites, rutiles, pyrochlores, and cristobalites. Even though calculation was done only in the parent structure, with no distortions, we show that X dictates material's true ground-state structure. We propose using Wannier functions to extract concealed variables such as X both for material structure prediction and for high-throughput approaches.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available